[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C26H28N2O5S — CID 4843086

IUPAC[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OC(C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)cc1
InChIInChI=1S/C26H28N2O5S/c1-18-10-12-23(13-11-18)34(31,32)28(4)17-24(29)33-25(21-8-6-5-7-9-21)26(30)27-22-15-19(2)14-20(3)16-22/h5-16,25H,17H2,1-4H3,(H,27,30)
InChIKeyLEOSSBVDDHXXCY-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.16
Rot. Bonds8

About [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 4843086) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID4843086
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OC(C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)cc1
InChIInChI=1S/C26H28N2O5S/c1-18-10-12-23(13-11-18)34(31,32)28(4)17-24(29)33-25(21-8-6-5-7-9-21)26(30)27-22-15-19(2)14-20(3)16-22/h5-16,25H,17H2,1-4H3,(H,27,30)
InChIKeyLEOSSBVDDHXXCY-UHFFFAOYSA-N
XLogP4.16
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7703013
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 18268897
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 2340275
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517587
2-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylacetamide
CID 2178261
[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenoxy)acetate
CID 2496297
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 51438927
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(R)-(3-methylphenyl)-phenylmethyl]acetamide
CID 125063696
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42971860
N-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 125063865
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 40647565
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(4-acetamidophenyl)acetate
CID 8610004

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 4843086) is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OC(C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)cc1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is LEOSSBVDDHXXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-18-10-12-23(13-11-18)34(31,32)28(4)17-24(29)33-25(21-8-6-5-7-9-21)26(30)27-22-15-19(2)14-20(3)16-22/h5-16,25H,17H2,1-4H3,(H,27,30).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 480.59 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 4843086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).